tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate

C17H26N2O4S — CID 170986090

IUPACtert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate
SMILESC=C(C)c1cc(CNC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O4S/c1-12(2)14-8-13(11-18-16(20)23-17(3,4)5)9-15(10-14)19(6)24(7,21)22/h8-10H,1,11H2,2-7H3,(H,18,20)
InChIKeyIZTIBSYMJVLUBG-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate

tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate (PubChem CID 170986090) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate
PubChem CID170986090
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate
SMILESC=C(C)c1cc(CNC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O4S/c1-12(2)14-8-13(11-18-16(20)23-17(3,4)5)9-15(10-14)19(6)24(7,21)22/h8-10H,1,11H2,2-7H3,(H,18,20)
InChIKeyIZTIBSYMJVLUBG-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-(dimethylamino)-5-methoxyphenyl]methyl]carbamate
CID 68670712
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 141150302
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate
CID 86647426
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[2-[methyl(methylsulfonyl)amino]ethyl]carbamate
CID 139270813
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
CID 126644009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate (CID 170986090) is tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate is C=C(C)c1cc(CNC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate?
The InChIKey is IZTIBSYMJVLUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12(2)14-8-13(11-18-16(20)23-17(3,4)5)9-15(10-14)19(6)24(7,21)22/h8-10H,1,11H2,2-7H3,(H,18,20).
What are the key properties of tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate?
tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate has a molecular weight of 354.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate is sourced from PubChem (CID 170986090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).